53383108 -OEChem-04252409023D 56 59 0 1 0 0 0 0 0999 V2000 1.8979 -2.3942 2.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -0.0880 1.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 0.4185 0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -2.2639 -0.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 1.7509 -1.0523 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 0.2901 2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8639 0.5750 2.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 1.7085 2.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -0.2659 1.0309 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9832 -1.7449 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 1.1234 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 0.4078 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 1.7882 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 -3.6572 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 1.1001 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 1.1864 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -3.9185 -0.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 2.5066 -2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 1.0472 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 1.9041 -2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6491 -3.0997 -1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 2.5657 -3.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 -3.3328 -1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 -0.1830 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 2.2277 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -2.5458 -2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4787 -0.2326 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 2.1782 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1642 0.9481 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -0.0736 3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 0.3865 3.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 0.4028 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 2.2937 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 2.2816 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -0.2246 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -1.6513 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -4.2674 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -3.9213 -1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.7089 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 -3.6669 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -4.9871 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 3.0240 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0865 1.9468 -3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -2.0294 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -3.3692 -2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 3.1246 -4.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 -4.3998 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 -3.0633 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 -1.1065 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 3.1926 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 -2.7318 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 -2.8366 -3.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 -1.4705 -2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -1.1907 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 3.0974 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1992 0.9095 1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 28 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 53383108 > 1 > 1 55 66 9 53 38 67 34 50 23 57 64 44 77 52 73 22 45 36 51 19 5 29 60 15 54 10 71 69 3 56 74 41 7 68 28 24 70 72 35 13 4 46 75 31 32 14 78 62 40 63 30 2 39 42 43 61 27 48 65 25 33 49 16 79 26 59 8 37 20 47 6 12 58 17 11 21 76 18 > 40 1 -0.57 10 0.57 11 0.12 12 0.63 13 0.18 14 0.3 15 0.36 16 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 22 -0.15 24 -0.15 25 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 36 0.37 39 0.15 4 -0.73 42 0.15 43 0.15 46 0.15 49 0.15 5 -0.63 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.19 7 -0.2 8 -0.2 9 0.46 > 9.6 > 8 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 4 donor 1 5 acceptor 6 11 13 16 18 20 22 rings 6 19 24 25 27 28 29 rings 6 3 5 11 12 13 15 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FC400000001 > 80.0658 > 40.625 > 10064457 181 18130777928373971043 11421498 54 17910152107035701273 12156800 1 17985833863450047806 12553582 1 17169272542146038089 12788726 201 17399255520795376879 13009979 54 17760062405034988522 13140716 1 16735824395358098004 13583140 156 17700962259135485497 13911987 19 16901268623708504066 14114206 34 17764873885451076879 14863182 85 18411706469311737313 15324884 4 17830154827805728884 15420108 30 18262796405823288572 15664445 248 17608673625286426107 17974551 9 15902619543357942483 17980427 23 18042110115502431288 1813 80 17609799503802802417 18681886 176 18263945360998356276 20600515 1 16758338674289772127 21330990 113 14807447584813766432 21421861 104 17313961722526306849 21860390 5 17749971980514847269 22149856 69 18270137721515174065 23419403 2 17547273524373566956 23559900 14 18123764058402357097 25222932 49 17416946466140619349 3052486 1 18126846238302455679 3380486 145 17900502793253861680 3493558 16 12769008771481875995 394222 165 17605575433390266816 469060 322 17174002770339314154 59444896 2 17681828841509839780 6443956 14 17338724756002924371 9841814 1 17023194768585264593 > 570.12 7.15 4.51 3.45 7.6 5.59 -1.06 -3.89 3.47 0.94 -2.49 -3.56 -1.62 -3.13 > 1218.052 > 314.3 > 2 5 10 $$$$